4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide

C28H32FN5O4S — CID 42679047

IUPAC4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C28H32FN5O4S/c1-20(2)31-28(36)34-16-14-33(15-17-34)26-13-12-23(32-39(37,38)24-6-4-3-5-7-24)18-25(26)27(35)30-19-21-8-10-22(29)11-9-21/h3-13,18,20,32H,14-17,19H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyZLEQPHHRBSNNBO-UHFFFAOYSA-N
MW553.66 g/mol
LogP3.80
Rot. Bonds8

About 4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42679047) has the molecular formula C28H32FN5O4S and a molecular weight of 553.66 g/mol. Its IUPAC name is 4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42679047
Molecular FormulaC28H32FN5O4S
Molecular Weight553.66 g/mol
Exact Mass553.22
IUPAC Name4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C28H32FN5O4S/c1-20(2)31-28(36)34-16-14-33(15-17-34)26-13-12-23(32-39(37,38)24-6-4-3-5-7-24)18-25(26)27(35)30-19-21-8-10-22(29)11-9-21/h3-13,18,20,32H,14-17,19H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyZLEQPHHRBSNNBO-UHFFFAOYSA-N
XLogP3.80
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678620
5-(benzenesulfonamido)-N-benzyl-2-piperazin-1-ylbenzamide
CID 50822911
5-[(4-acetamidophenyl)sulfonylamino]-N-benzyl-2-pyrrolidin-1-ylbenzamide
CID 1054868
5-[(4-fluorophenyl)sulfonylamino]-2-piperazin-1-yl-N-propan-2-ylbenzamide
CID 20972171
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide
CID 1064347
N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 42678654
4-(benzenesulfonamido)-2-chloro-N-[(4-fluorophenyl)methyl]benzamide
CID 99956396
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]-5-(propanoylamino)benzamide
CID 42678071
5-acetamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 93144669
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678629
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98259516

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 42679047) is 4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is ZLEQPHHRBSNNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4S/c1-20(2)31-28(36)34-16-14-33(15-17-34)26-13-12-23(32-39(37,38)24-6-4-3-5-7-24)18-25(26)27(35)30-19-21-8-10-22(29)11-9-21/h3-13,18,20,32H,14-17,19H2,1-2H3,(H,30,35)(H,31,36).
What are the key properties of 4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42679047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).